USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 149 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= 0.503 K(o=0.5,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -8.283 -3.149 8.206 1.00 75.42 N ATOM 23 CA TRP A 3 -8.233 -1.693 8.284 1.00 71.13 C ATOM 24 C TRP A 3 -8.779 -1.062 7.008 1.00 20.12 C ATOM 25 O TRP A 3 -9.263 0.070 7.023 1.00 2.03 O ATOM 26 CB TRP A 3 -6.799 -1.224 8.526 1.00 45.32 C ATOM 27 CG TRP A 3 -6.261 -1.624 9.868 1.00 35.41 C ATOM 28 CD1 TRP A 3 -5.355 -2.612 10.128 1.00 21.44 C ATOM 29 CD2 TRP A 3 -6.599 -1.043 11.133 1.00 15.41 C ATOM 30 NE1 TRP A 3 -5.111 -2.682 11.477 1.00 73.03 N ATOM 31 CE2 TRP A 3 -5.860 -1.730 12.117 1.00 15.15 C ATOM 32 CE3 TRP A 3 -7.454 -0.013 11.531 1.00 44.04 C ATOM 33 CZ2 TRP A 3 -5.952 -1.417 13.470 1.00 22.52 C ATOM 34 CZ3 TRP A 3 -7.543 0.296 12.875 1.00 21.41 C ATOM 35 CH2 TRP A 3 -6.795 -0.402 13.832 1.00 24.23 C ATOM 0 HA TRP A 3 -8.857 -1.376 9.120 1.00 71.13 H new ATOM 0 HB2 TRP A 3 -6.155 -1.633 7.748 1.00 45.32 H new ATOM 0 HB3 TRP A 3 -6.759 -0.138 8.435 1.00 45.32 H new ATOM 0 HD1 TRP A 3 -4.898 -3.245 9.382 1.00 21.44 H new ATOM 0 HE1 TRP A 3 -4.474 -3.338 11.930 1.00 73.03 H new ATOM 0 HE3 TRP A 3 -8.035 0.532 10.802 1.00 44.04 H new ATOM 0 HZ2 TRP A 3 -5.378 -1.957 14.209 1.00 22.52 H new ATOM 0 HZ3 TRP A 3 -8.202 1.090 13.194 1.00 21.41 H new ATOM 0 HH2 TRP A 3 -6.885 -0.134 14.874 1.00 24.23 H new ATOM 46 N ASP A 4 -8.698 -1.799 5.906 1.00 51.21 N ATOM 47 CA ASP A 4 -9.186 -1.310 4.622 1.00 13.52 C ATOM 48 C ASP A 4 -10.710 -1.343 4.570 1.00 72.14 C ATOM 49 O ASP A 4 -11.346 -0.398 4.102 1.00 12.44 O ATOM 50 CB ASP A 4 -8.608 -2.148 3.481 1.00 44.40 C ATOM 51 CG ASP A 4 -7.670 -1.351 2.595 1.00 2.32 C ATOM 52 OD1 ASP A 4 -6.530 -1.811 2.370 1.00 32.34 O ATOM 53 OD2 ASP A 4 -8.075 -0.269 2.126 1.00 12.03 O ATOM 0 H ASP A 4 -8.299 -2.737 5.876 1.00 51.21 H new ATOM 0 HA ASP A 4 -8.859 -0.277 4.507 1.00 13.52 H new ATOM 0 HB2 ASP A 4 -8.073 -3.002 3.896 1.00 44.40 H new ATOM 0 HB3 ASP A 4 -9.423 -2.546 2.877 1.00 44.40 H new ATOM 59 N ASP A 5 -11.290 -2.435 5.054 1.00 73.23 N ATOM 60 CA ASP A 5 -12.740 -2.592 5.064 1.00 21.04 C ATOM 61 C ASP A 5 -13.362 -1.819 6.223 1.00 1.25 C ATOM 62 O ASP A 5 -14.378 -1.144 6.057 1.00 4.21 O ATOM 63 CB ASP A 5 -13.115 -4.071 5.163 1.00 3.41 C ATOM 64 CG ASP A 5 -14.164 -4.471 4.144 1.00 33.45 C ATOM 65 OD1 ASP A 5 -15.125 -3.699 3.946 1.00 23.01 O ATOM 66 OD2 ASP A 5 -14.023 -5.558 3.544 1.00 22.31 O ATOM 0 H ASP A 5 -10.778 -3.226 5.445 1.00 73.23 H new ATOM 0 HA ASP A 5 -13.130 -2.189 4.130 1.00 21.04 H new ATOM 0 HB2 ASP A 5 -12.222 -4.680 5.019 1.00 3.41 H new ATOM 0 HB3 ASP A 5 -13.487 -4.282 6.165 1.00 3.41 H new ATOM 72 N ILE A 6 -12.747 -1.925 7.397 1.00 44.11 N ATOM 73 CA ILE A 6 -13.239 -1.237 8.582 1.00 13.03 C ATOM 74 C ILE A 6 -12.919 0.253 8.526 1.00 62.12 C ATOM 75 O ILE A 6 -13.644 1.077 9.084 1.00 62.24 O ATOM 76 CB ILE A 6 -12.639 -1.830 9.869 1.00 30.14 C ATOM 77 CG1 ILE A 6 -13.012 -3.309 9.996 1.00 13.23 C ATOM 78 CG2 ILE A 6 -13.118 -1.052 11.086 1.00 4.20 C ATOM 79 CD1 ILE A 6 -12.315 -4.012 11.140 1.00 25.03 C ATOM 0 H ILE A 6 -11.906 -2.482 7.551 1.00 44.11 H new ATOM 0 HA ILE A 6 -14.320 -1.374 8.598 1.00 13.03 H new ATOM 0 HB ILE A 6 -11.553 -1.750 9.816 1.00 30.14 H new ATOM 0 HG12 ILE A 6 -14.090 -3.393 10.132 1.00 13.23 H new ATOM 0 HG13 ILE A 6 -12.767 -3.818 9.064 1.00 13.23 H new ATOM 0 HG21 ILE A 6 -12.685 -1.484 11.988 1.00 4.20 H new ATOM 0 HG22 ILE A 6 -12.808 -0.011 10.997 1.00 4.20 H new ATOM 0 HG23 ILE A 6 -14.205 -1.103 11.146 1.00 4.20 H new ATOM 0 HD11 ILE A 6 -12.627 -5.056 11.170 1.00 25.03 H new ATOM 0 HD12 ILE A 6 -11.236 -3.960 10.996 1.00 25.03 H new ATOM 0 HD13 ILE A 6 -12.579 -3.528 12.080 1.00 25.03 H new ATOM 91 N GLY A 7 -11.828 0.592 7.845 1.00 25.42 N ATOM 92 CA GLY A 7 -11.431 1.984 7.726 1.00 14.13 C ATOM 93 C GLY A 7 -12.159 2.701 6.606 1.00 42.40 C ATOM 94 O GLY A 7 -12.599 3.838 6.772 1.00 22.24 O ATOM 0 H GLY A 7 -11.213 -0.071 7.374 1.00 25.42 H new ATOM 0 HA2 GLY A 7 -11.626 2.496 8.668 1.00 14.13 H new ATOM 0 HA3 GLY A 7 -10.357 2.038 7.550 1.00 14.13 H new ATOM 98 N GLN A 8 -12.282 2.036 5.461 1.00 51.31 N ATOM 99 CA GLN A 8 -12.958 2.618 4.309 1.00 21.41 C ATOM 100 C GLN A 8 -12.437 4.023 4.025 1.00 33.52 C ATOM 101 O GLN A 8 -13.175 5.003 4.131 1.00 12.40 O ATOM 102 CB GLN A 8 -14.468 2.660 4.544 1.00 30.43 C ATOM 103 CG GLN A 8 -15.280 2.805 3.267 1.00 65.21 C ATOM 104 CD GLN A 8 -16.413 3.803 3.405 1.00 2.32 C ATOM 105 OE1 GLN A 8 -17.587 3.434 3.371 1.00 22.12 O ATOM 106 NE2 GLN A 8 -16.064 5.075 3.564 1.00 25.54 N ATOM 0 H GLN A 8 -11.922 1.094 5.307 1.00 51.31 H new ATOM 0 HA GLN A 8 -12.750 1.990 3.443 1.00 21.41 H new ATOM 0 HB2 GLN A 8 -14.773 1.748 5.057 1.00 30.43 H new ATOM 0 HB3 GLN A 8 -14.701 3.492 5.209 1.00 30.43 H new ATOM 0 HG2 GLN A 8 -14.622 3.118 2.456 1.00 65.21 H new ATOM 0 HG3 GLN A 8 -15.689 1.834 2.989 1.00 65.21 H new ATOM 0 HE21 GLN A 8 -15.078 5.334 3.586 1.00 25.54 H new ATOM 0 HE22 GLN A 8 -16.782 5.792 3.664 1.00 25.54 H new ATOM 115 N GLY A 9 -11.161 4.115 3.664 1.00 1.12 N ATOM 116 CA GLY A 9 -10.563 5.405 3.372 1.00 52.10 C ATOM 117 C GLY A 9 -9.078 5.305 3.085 1.00 32.42 C ATOM 118 O GLY A 9 -8.557 6.007 2.217 1.00 14.14 O ATOM 0 H GLY A 9 -10.530 3.319 3.568 1.00 1.12 H new ATOM 0 HA2 GLY A 9 -11.067 5.849 2.513 1.00 52.10 H new ATOM 0 HA3 GLY A 9 -10.722 6.075 4.217 1.00 52.10 H new ATOM 122 N ILE A 10 -8.394 4.432 3.818 1.00 10.45 N ATOM 123 CA ILE A 10 -6.961 4.243 3.637 1.00 61.34 C ATOM 124 C ILE A 10 -6.620 3.978 2.175 1.00 15.33 C ATOM 125 O ILE A 10 -5.532 4.317 1.708 1.00 73.40 O ATOM 126 CB ILE A 10 -6.434 3.076 4.495 1.00 43.25 C ATOM 127 CG1 ILE A 10 -4.909 2.993 4.400 1.00 43.05 C ATOM 128 CG2 ILE A 10 -7.070 1.766 4.055 1.00 65.22 C ATOM 129 CD1 ILE A 10 -4.257 2.417 5.638 1.00 43.33 C ATOM 0 H ILE A 10 -8.809 3.845 4.542 1.00 10.45 H new ATOM 0 HA ILE A 10 -6.479 5.167 3.958 1.00 61.34 H new ATOM 0 HB ILE A 10 -6.705 3.257 5.535 1.00 43.25 H new ATOM 0 HG12 ILE A 10 -4.639 2.381 3.539 1.00 43.05 H new ATOM 0 HG13 ILE A 10 -4.509 3.991 4.220 1.00 43.05 H new ATOM 0 HG21 ILE A 10 -6.688 0.951 4.670 1.00 65.22 H new ATOM 0 HG22 ILE A 10 -8.152 1.830 4.169 1.00 65.22 H new ATOM 0 HG23 ILE A 10 -6.826 1.576 3.010 1.00 65.22 H new ATOM 0 HD11 ILE A 10 -3.176 2.388 5.500 1.00 43.33 H new ATOM 0 HD12 ILE A 10 -4.496 3.041 6.499 1.00 43.33 H new ATOM 0 HD13 ILE A 10 -4.628 1.406 5.808 1.00 43.33 H new ATOM 141 N GLY A 11 -7.557 3.370 1.455 1.00 74.31 N ATOM 142 CA GLY A 11 -7.339 3.069 0.053 1.00 22.24 C ATOM 143 C GLY A 11 -7.170 4.320 -0.788 1.00 61.01 C ATOM 144 O GLY A 11 -6.206 4.444 -1.543 1.00 12.33 O ATOM 0 H GLY A 11 -8.465 3.080 1.819 1.00 74.31 H new ATOM 0 HA2 GLY A 11 -6.452 2.444 -0.048 1.00 22.24 H new ATOM 0 HA3 GLY A 11 -8.181 2.490 -0.327 1.00 22.24 H new ATOM 148 N ARG A 12 -8.110 5.250 -0.657 1.00 21.34 N ATOM 149 CA ARG A 12 -8.063 6.497 -1.414 1.00 50.23 C ATOM 150 C ARG A 12 -7.049 7.462 -0.806 1.00 64.11 C ATOM 151 O ARG A 12 -6.416 8.243 -1.519 1.00 74.33 O ATOM 152 CB ARG A 12 -9.446 7.150 -1.449 1.00 22.30 C ATOM 153 CG ARG A 12 -10.520 6.267 -2.064 1.00 54.31 C ATOM 154 CD ARG A 12 -10.250 6.004 -3.537 1.00 52.42 C ATOM 155 NE ARG A 12 -11.159 5.004 -4.090 1.00 12.24 N ATOM 156 CZ ARG A 12 -12.446 5.233 -4.327 1.00 23.20 C ATOM 157 NH1 ARG A 12 -12.972 6.420 -4.061 1.00 2.44 N ATOM 158 NH2 ARG A 12 -13.209 4.273 -4.833 1.00 15.13 N ATOM 0 H ARG A 12 -8.913 5.165 -0.034 1.00 21.34 H new ATOM 0 HA ARG A 12 -7.753 6.264 -2.433 1.00 50.23 H new ATOM 0 HB2 ARG A 12 -9.741 7.412 -0.433 1.00 22.30 H new ATOM 0 HB3 ARG A 12 -9.385 8.081 -2.013 1.00 22.30 H new ATOM 0 HG2 ARG A 12 -10.565 5.320 -1.527 1.00 54.31 H new ATOM 0 HG3 ARG A 12 -11.493 6.744 -1.951 1.00 54.31 H new ATOM 0 HD2 ARG A 12 -10.351 6.934 -4.096 1.00 52.42 H new ATOM 0 HD3 ARG A 12 -9.221 5.667 -3.662 1.00 52.42 H new ATOM 0 HE ARG A 12 -10.786 4.080 -4.306 1.00 12.24 H new ATOM 0 HH11 ARG A 12 -12.388 7.161 -3.673 1.00 2.44 H new ATOM 0 HH12 ARG A 12 -13.960 6.592 -4.244 1.00 2.44 H new ATOM 0 HH21 ARG A 12 -12.808 3.358 -5.040 1.00 15.13 H new ATOM 0 HH22 ARG A 12 -14.197 4.449 -5.015 1.00 15.13 H new ATOM 172 N VAL A 13 -6.899 7.403 0.513 1.00 33.45 N ATOM 173 CA VAL A 13 -5.961 8.271 1.215 1.00 50.52 C ATOM 174 C VAL A 13 -4.519 7.894 0.898 1.00 14.54 C ATOM 175 O VAL A 13 -3.667 8.760 0.709 1.00 11.44 O ATOM 176 CB VAL A 13 -6.174 8.210 2.739 1.00 41.35 C ATOM 177 CG1 VAL A 13 -5.168 9.100 3.455 1.00 12.53 C ATOM 178 CG2 VAL A 13 -7.598 8.607 3.096 1.00 54.01 C ATOM 0 H VAL A 13 -7.415 6.763 1.117 1.00 33.45 H new ATOM 0 HA VAL A 13 -6.151 9.287 0.869 1.00 50.52 H new ATOM 0 HB VAL A 13 -6.015 7.183 3.069 1.00 41.35 H new ATOM 0 HG11 VAL A 13 -5.334 9.044 4.531 1.00 12.53 H new ATOM 0 HG12 VAL A 13 -4.157 8.764 3.226 1.00 12.53 H new ATOM 0 HG13 VAL A 13 -5.292 10.130 3.122 1.00 12.53 H new ATOM 0 HG21 VAL A 13 -7.729 8.558 4.177 1.00 54.01 H new ATOM 0 HG22 VAL A 13 -7.789 9.624 2.753 1.00 54.01 H new ATOM 0 HG23 VAL A 13 -8.298 7.924 2.614 1.00 54.01 H new ATOM 188 N ALA A 14 -4.253 6.592 0.842 1.00 55.53 N ATOM 189 CA ALA A 14 -2.914 6.097 0.546 1.00 23.42 C ATOM 190 C ALA A 14 -2.382 6.701 -0.750 1.00 10.24 C ATOM 191 O ALA A 14 -1.176 6.895 -0.908 1.00 52.15 O ATOM 192 CB ALA A 14 -2.918 4.578 0.461 1.00 11.13 C ATOM 0 H ALA A 14 -4.948 5.861 0.998 1.00 55.53 H new ATOM 0 HA ALA A 14 -2.253 6.401 1.357 1.00 23.42 H new ATOM 0 HB1 ALA A 14 -1.911 4.223 0.239 1.00 11.13 H new ATOM 0 HB2 ALA A 14 -3.248 4.161 1.412 1.00 11.13 H new ATOM 0 HB3 ALA A 14 -3.597 4.260 -0.330 1.00 11.13 H new ATOM 198 N TYR A 15 -3.288 6.993 -1.678 1.00 42.33 N ATOM 199 CA TYR A 15 -2.908 7.570 -2.962 1.00 14.33 C ATOM 200 C TYR A 15 -2.528 9.038 -2.807 1.00 4.11 C ATOM 201 O TYR A 15 -1.687 9.554 -3.544 1.00 44.44 O ATOM 202 CB TYR A 15 -4.055 7.431 -3.965 1.00 5.45 C ATOM 203 CG TYR A 15 -3.810 8.159 -5.268 1.00 44.23 C ATOM 204 CD1 TYR A 15 -3.018 7.600 -6.262 1.00 11.35 C ATOM 205 CD2 TYR A 15 -4.373 9.408 -5.504 1.00 53.42 C ATOM 206 CE1 TYR A 15 -2.792 8.262 -7.452 1.00 30.14 C ATOM 207 CE2 TYR A 15 -4.153 10.076 -6.692 1.00 34.22 C ATOM 208 CZ TYR A 15 -3.363 9.500 -7.662 1.00 4.13 C ATOM 209 OH TYR A 15 -3.141 10.163 -8.848 1.00 3.12 O ATOM 0 H TYR A 15 -4.290 6.839 -1.565 1.00 42.33 H new ATOM 0 HA TYR A 15 -2.040 7.026 -3.335 1.00 14.33 H new ATOM 0 HB2 TYR A 15 -4.218 6.374 -4.174 1.00 5.45 H new ATOM 0 HB3 TYR A 15 -4.971 7.811 -3.512 1.00 5.45 H new ATOM 0 HD1 TYR A 15 -2.571 6.630 -6.101 1.00 11.35 H new ATOM 0 HD2 TYR A 15 -4.993 9.863 -4.746 1.00 53.42 H new ATOM 0 HE1 TYR A 15 -2.172 7.813 -8.214 1.00 30.14 H new ATOM 0 HE2 TYR A 15 -4.598 11.046 -6.860 1.00 34.22 H new ATOM 0 HH TYR A 15 -3.615 11.021 -8.837 1.00 3.12 H new ATOM 219 N TRP A 16 -3.154 9.707 -1.846 1.00 61.34 N ATOM 220 CA TRP A 16 -2.882 11.118 -1.594 1.00 50.54 C ATOM 221 C TRP A 16 -1.568 11.292 -0.839 1.00 14.23 C ATOM 222 O TRP A 16 -0.762 12.163 -1.168 1.00 12.15 O ATOM 223 CB TRP A 16 -4.029 11.744 -0.799 1.00 41.03 C ATOM 224 CG TRP A 16 -5.157 12.222 -1.662 1.00 1.45 C ATOM 225 CD1 TRP A 16 -6.301 11.541 -1.967 1.00 63.33 C ATOM 226 CD2 TRP A 16 -5.249 13.483 -2.333 1.00 23.12 C ATOM 227 NE1 TRP A 16 -7.098 12.302 -2.786 1.00 35.13 N ATOM 228 CE2 TRP A 16 -6.475 13.500 -3.025 1.00 22.33 C ATOM 229 CE3 TRP A 16 -4.415 14.602 -2.415 1.00 53.11 C ATOM 230 CZ2 TRP A 16 -6.885 14.590 -3.788 1.00 12.25 C ATOM 231 CZ3 TRP A 16 -4.824 15.684 -3.172 1.00 53.03 C ATOM 232 CH2 TRP A 16 -6.050 15.671 -3.850 1.00 41.31 C ATOM 0 H TRP A 16 -3.854 9.296 -1.228 1.00 61.34 H new ATOM 0 HA TRP A 16 -2.796 11.625 -2.555 1.00 50.54 H new ATOM 0 HB2 TRP A 16 -4.410 11.012 -0.087 1.00 41.03 H new ATOM 0 HB3 TRP A 16 -3.644 12.583 -0.219 1.00 41.03 H new ATOM 0 HD1 TRP A 16 -6.543 10.549 -1.615 1.00 63.33 H new ATOM 0 HE1 TRP A 16 -8.006 12.022 -3.157 1.00 35.13 H new ATOM 0 HE3 TRP A 16 -3.468 14.621 -1.896 1.00 53.11 H new ATOM 0 HZ2 TRP A 16 -7.829 14.582 -4.312 1.00 12.25 H new ATOM 0 HZ3 TRP A 16 -4.188 16.554 -3.242 1.00 53.03 H new ATOM 0 HH2 TRP A 16 -6.341 16.532 -4.433 1.00 41.31 H new ATOM 243 N VAL A 17 -1.359 10.458 0.177 1.00 23.43 N ATOM 244 CA VAL A 17 -0.143 10.521 0.977 1.00 53.55 C ATOM 245 C VAL A 17 1.074 10.094 0.163 1.00 13.00 C ATOM 246 O VAL A 17 2.175 10.607 0.358 1.00 2.44 O ATOM 247 CB VAL A 17 -0.248 9.628 2.229 1.00 70.22 C ATOM 248 CG1 VAL A 17 -0.432 8.172 1.833 1.00 5.33 C ATOM 249 CG2 VAL A 17 0.980 9.801 3.110 1.00 1.44 C ATOM 0 H VAL A 17 -2.016 9.732 0.464 1.00 23.43 H new ATOM 0 HA VAL A 17 -0.023 11.559 1.288 1.00 53.55 H new ATOM 0 HB VAL A 17 -1.123 9.935 2.802 1.00 70.22 H new ATOM 0 HG11 VAL A 17 -0.504 7.557 2.730 1.00 5.33 H new ATOM 0 HG12 VAL A 17 -1.345 8.067 1.247 1.00 5.33 H new ATOM 0 HG13 VAL A 17 0.421 7.846 1.238 1.00 5.33 H new ATOM 0 HG21 VAL A 17 0.890 9.163 3.989 1.00 1.44 H new ATOM 0 HG22 VAL A 17 1.872 9.522 2.550 1.00 1.44 H new ATOM 0 HG23 VAL A 17 1.059 10.842 3.423 1.00 1.44 H new ATOM 259 N GLY A 18 0.866 9.151 -0.750 1.00 11.23 N ATOM 260 CA GLY A 18 1.955 8.670 -1.581 1.00 74.21 C ATOM 261 C GLY A 18 2.706 9.797 -2.259 1.00 44.21 C ATOM 262 O GLY A 18 3.931 9.889 -2.153 1.00 25.53 O ATOM 0 H GLY A 18 -0.037 8.711 -0.929 1.00 11.23 H new ATOM 0 HA2 GLY A 18 2.648 8.092 -0.969 1.00 74.21 H new ATOM 0 HA3 GLY A 18 1.559 7.994 -2.339 1.00 74.21 H new ATOM 266 N LYS A 19 1.975 10.656 -2.962 1.00 41.24 N ATOM 267 CA LYS A 19 2.581 11.782 -3.663 1.00 74.13 C ATOM 268 C LYS A 19 3.007 12.868 -2.678 1.00 3.32 C ATOM 269 O LYS A 19 3.980 13.583 -2.914 1.00 32.32 O ATOM 270 CB LYS A 19 1.599 12.361 -4.683 1.00 1.43 C ATOM 271 CG LYS A 19 0.501 13.206 -4.060 1.00 40.44 C ATOM 272 CD LYS A 19 0.882 14.677 -4.027 1.00 73.24 C ATOM 273 CE LYS A 19 0.048 15.491 -5.005 1.00 51.01 C ATOM 274 NZ LYS A 19 0.570 16.878 -5.157 1.00 32.31 N ATOM 0 H LYS A 19 0.962 10.594 -3.061 1.00 41.24 H new ATOM 0 HA LYS A 19 3.467 11.421 -4.185 1.00 74.13 H new ATOM 0 HB2 LYS A 19 2.150 12.969 -5.401 1.00 1.43 H new ATOM 0 HB3 LYS A 19 1.144 11.543 -5.241 1.00 1.43 H new ATOM 0 HG2 LYS A 19 -0.422 13.081 -4.626 1.00 40.44 H new ATOM 0 HG3 LYS A 19 0.303 12.857 -3.046 1.00 40.44 H new ATOM 0 HD2 LYS A 19 0.745 15.067 -3.018 1.00 73.24 H new ATOM 0 HD3 LYS A 19 1.939 14.786 -4.270 1.00 73.24 H new ATOM 0 HE2 LYS A 19 0.042 14.997 -5.976 1.00 51.01 H new ATOM 0 HE3 LYS A 19 -0.985 15.527 -4.659 1.00 51.01 H new ATOM 0 HZ1 LYS A 19 -0.025 17.401 -5.831 1.00 32.31 H new ATOM 0 HZ2 LYS A 19 0.552 17.359 -4.235 1.00 32.31 H new ATOM 0 HZ3 LYS A 19 1.547 16.844 -5.511 1.00 32.31 H new ATOM 288 N ALA A 20 2.275 12.983 -1.576 1.00 21.32 N ATOM 289 CA ALA A 20 2.580 13.979 -0.556 1.00 33.31 C ATOM 290 C ALA A 20 3.961 13.743 0.044 1.00 55.15 C ATOM 291 O ALA A 20 4.640 14.685 0.455 1.00 52.13 O ATOM 292 CB ALA A 20 1.518 13.961 0.533 1.00 21.34 C ATOM 0 H ALA A 20 1.466 12.399 -1.366 1.00 21.32 H new ATOM 0 HA ALA A 20 2.581 14.961 -1.030 1.00 33.31 H new ATOM 0 HB1 ALA A 20 1.758 14.710 1.288 1.00 21.34 H new ATOM 0 HB2 ALA A 20 0.545 14.186 0.096 1.00 21.34 H new ATOM 0 HB3 ALA A 20 1.489 12.975 0.996 1.00 21.34 H new ATOM 298 N LEU A 21 4.372 12.480 0.095 1.00 53.54 N ATOM 299 CA LEU A 21 5.674 12.121 0.647 1.00 34.34 C ATOM 300 C LEU A 21 6.792 12.459 -0.332 1.00 3.34 C ATOM 301 O LEU A 21 7.932 12.695 0.068 1.00 64.22 O ATOM 302 CB LEU A 21 5.711 10.631 0.988 1.00 33.24 C ATOM 303 CG LEU A 21 4.809 10.182 2.138 1.00 43.13 C ATOM 304 CD1 LEU A 21 4.365 8.741 1.937 1.00 61.53 C ATOM 305 CD2 LEU A 21 5.526 10.340 3.471 1.00 22.34 C ATOM 0 H LEU A 21 3.823 11.688 -0.239 1.00 53.54 H new ATOM 0 HA LEU A 21 5.828 12.700 1.558 1.00 34.34 H new ATOM 0 HB2 LEU A 21 5.436 10.068 0.096 1.00 33.24 H new ATOM 0 HB3 LEU A 21 6.738 10.360 1.232 1.00 33.24 H new ATOM 0 HG LEU A 21 3.922 10.816 2.148 1.00 43.13 H new ATOM 0 HD11 LEU A 21 3.724 8.439 2.765 1.00 61.53 H new ATOM 0 HD12 LEU A 21 3.812 8.658 1.001 1.00 61.53 H new ATOM 0 HD13 LEU A 21 5.240 8.092 1.900 1.00 61.53 H new ATOM 0 HD21 LEU A 21 4.869 10.016 4.278 1.00 22.34 H new ATOM 0 HD22 LEU A 21 6.430 9.731 3.472 1.00 22.34 H new ATOM 0 HD23 LEU A 21 5.793 11.386 3.619 1.00 22.34 H new ATOM 317 N GLY A 22 6.459 12.482 -1.619 1.00 23.11 N ATOM 318 CA GLY A 22 7.446 12.795 -2.636 1.00 11.30 C ATOM 319 C GLY A 22 7.388 11.840 -3.814 1.00 61.41 C ATOM 320 O GLY A 22 8.421 11.407 -4.322 1.00 34.44 O ATOM 0 H GLY A 22 5.523 12.289 -1.976 1.00 23.11 H new ATOM 0 HA2 GLY A 22 7.288 13.814 -2.990 1.00 11.30 H new ATOM 0 HA3 GLY A 22 8.442 12.762 -2.194 1.00 11.30 H new